2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one

C11H16N5O3P — CID 142386439

IUPAC2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCPOCC1CCC(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C11H16N5O3P/c1-20-18-4-6-2-3-7(19-6)16-5-13-8-9(16)14-11(12)15-10(8)17/h5-7,20H,2-4H2,1H3,(H3,12,14,15,17)
InChIKeyLAHWGYBDBANXFM-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.62
Rot. Bonds4

About 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 142386439) has the molecular formula C11H16N5O3P and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID142386439
Molecular FormulaC11H16N5O3P
Molecular Weight297.26 g/mol
Exact Mass297.10
IUPAC Name2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCPOCC1CCC(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C11H16N5O3P/c1-20-18-4-6-2-3-7(19-6)16-5-13-8-9(16)14-11(12)15-10(8)17/h5-7,20H,2-4H2,1H3,(H3,12,14,15,17)
InChIKeyLAHWGYBDBANXFM-UHFFFAOYSA-N
XLogP0.62
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 155014470
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
CID 136994240
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 142386439) is 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one is CPOCC1CCC(n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is LAHWGYBDBANXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O3P/c1-20-18-4-6-2-3-7(19-6)16-5-13-8-9(16)14-11(12)15-10(8)17/h5-7,20H,2-4H2,1H3,(H3,12,14,15,17).
What are the key properties of 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 297.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 142386439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).